About [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
[1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 69364270) has the molecular formula C28H36N2O5
and a molecular weight of 480.61 g/mol. Its IUPAC name is [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid.
Molecular Properties
| Compound Name | [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid |
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| PubChem CID | 69364270 |
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| Molecular Formula | C28H36N2O5 |
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| Molecular Weight | 480.61 g/mol |
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| Exact Mass | 480.26 |
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| IUPAC Name | [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid |
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| SMILES | COCCOc1ccc2c(-c3ccccc3)c(C(NC(=O)O)C(C)(C)C)n(CC(C)C)c(=O)c2c1 |
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| InChI | InChI=1S/C28H36N2O5/c1-18(2)17-30-24(25(28(3,4)5)29-27(32)33)23(19-10-8-7-9-11-19)21-13-12-20(35-15-14-34-6)16-22(21)26(30)31/h7-13,16,18,25,29H,14-15,17H2,1-6H3,(H,32,33) |
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| InChIKey | YWMSBOUUYPXGFM-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 89.79 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.61 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid (CID 69364270) is [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid is COCCOc1ccc2c(-c3ccccc3)c(C(NC(=O)O)C(C)(C)C)n(CC(C)C)c(=O)c2c1.
What is the InChIKey of [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is YWMSBOUUYPXGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-18(2)17-30-24(25(28(3,4)5)29-27(32)33)23(19-10-8-7-9-11-19)21-13-12-20(35-15-14-34-6)16-22(21)26(30)31/h7-13,16,18,25,29H,14-15,17H2,1-6H3,(H,32,33).
What are the key properties of [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 480.61 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(2-methoxyethoxy)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 69364270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).